N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-5-[[3-(difluoromethyl)-5-methylpyrazol-1-yl]methyl]-1,3,4-thiadiazol-2-amine

C18H15ClF3N7S — CID 17023826

IUPACN-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-5-[[3-(difluoromethyl)-5-methylpyrazol-1-yl]methyl]-1,3,4-thiadiazol-2-amine
SMILESCc1cc(C(F)F)nn1Cc1nnc(Nc2ccn(Cc3c(F)cccc3Cl)n2)s1
InChIInChI=1S/C18H15ClF3N7S/c1-10-7-14(17(21)22)26-29(10)9-16-24-25-18(30-16)23-15-5-6-28(27-15)8-11-12(19)3-2-4-13(11)20/h2-7,17H,8-9H2,1H3,(H,23,25,27)
InChIKeyLSANBKWCPUNIHR-UHFFFAOYSA-N
MW453.88 g/mol
LogP4.81
Rot. Bonds7

About N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-5-[[3-(difluoromethyl)-5-methylpyrazol-1-yl]methyl]-1,3,4-thiadiazol-2-amine

N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-5-[[3-(difluoromethyl)-5-methylpyrazol-1-yl]methyl]-1,3,4-thiadiazol-2-amine (PubChem CID 17023826) has the molecular formula C18H15ClF3N7S and a molecular weight of 453.88 g/mol. Its IUPAC name is N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-5-[[3-(difluoromethyl)-5-methylpyrazol-1-yl]methyl]-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound NameN-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-5-[[3-(difluoromethyl)-5-methylpyrazol-1-yl]methyl]-1,3,4-thiadiazol-2-amine
PubChem CID17023826
Molecular FormulaC18H15ClF3N7S
Molecular Weight453.88 g/mol
Exact Mass453.08
IUPAC NameN-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-5-[[3-(difluoromethyl)-5-methylpyrazol-1-yl]methyl]-1,3,4-thiadiazol-2-amine
SMILESCc1cc(C(F)F)nn1Cc1nnc(Nc2ccn(Cc3c(F)cccc3Cl)n2)s1
InChIInChI=1S/C18H15ClF3N7S/c1-10-7-14(17(21)22)26-29(10)9-16-24-25-18(30-16)23-15-5-6-28(27-15)8-11-12(19)3-2-4-13(11)20/h2-7,17H,8-9H2,1H3,(H,23,25,27)
InChIKeyLSANBKWCPUNIHR-UHFFFAOYSA-N
XLogP4.81
TPSA73.45 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.88
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-5-[[3-(difluoromethyl)-5-methylpyrazol-1-yl]methyl]-1,3,4-thiadiazol-2-amine?
The IUPAC name of N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-5-[[3-(difluoromethyl)-5-methylpyrazol-1-yl]methyl]-1,3,4-thiadiazol-2-amine (CID 17023826) is N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-5-[[3-(difluoromethyl)-5-methylpyrazol-1-yl]methyl]-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-5-[[3-(difluoromethyl)-5-methylpyrazol-1-yl]methyl]-1,3,4-thiadiazol-2-amine?
The canonical SMILES for N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-5-[[3-(difluoromethyl)-5-methylpyrazol-1-yl]methyl]-1,3,4-thiadiazol-2-amine is Cc1cc(C(F)F)nn1Cc1nnc(Nc2ccn(Cc3c(F)cccc3Cl)n2)s1.
What is the InChIKey of N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-5-[[3-(difluoromethyl)-5-methylpyrazol-1-yl]methyl]-1,3,4-thiadiazol-2-amine?
The InChIKey is LSANBKWCPUNIHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClF3N7S/c1-10-7-14(17(21)22)26-29(10)9-16-24-25-18(30-16)23-15-5-6-28(27-15)8-11-12(19)3-2-4-13(11)20/h2-7,17H,8-9H2,1H3,(H,23,25,27).
What are the key properties of N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-5-[[3-(difluoromethyl)-5-methylpyrazol-1-yl]methyl]-1,3,4-thiadiazol-2-amine?
N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-5-[[3-(difluoromethyl)-5-methylpyrazol-1-yl]methyl]-1,3,4-thiadiazol-2-amine has a molecular weight of 453.88 g/mol, XLogP of 4.81, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-5-[[3-(difluoromethyl)-5-methylpyrazol-1-yl]methyl]-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 17023826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).